# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:38:56 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-(2-phenylethylsulfanyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(SCCc2ccccc2)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 F6W  F6W  4-(2-phenylethylsulfanyl)benzenesulfonamide  ligand  34  19  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F6W
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 F6W  C1   C  CR16  0  -0.221   3.0321   1.3925   0.0127
 F6W  C2   C  CR16  0  -0.258   1.7739   1.9600  -0.0088
 F6W  C3   C  CR16  0  -0.217   2.0415  -0.7976  -0.1614
 F6W  C4   C  CR16  0  -0.248   0.7783  -0.2264  -0.1839
 F6W  C5   C  CR6   0  -0.090   0.6320   1.1566  -0.0986
 F6W  C6   C  CH2   0  -0.574  -2.1394   0.6543  -0.1340
 F6W  C11  C  CR16  0  -0.270  -6.4756  -1.8534   0.0138
 F6W  O1   O  OS    0  -0.665   5.7285   0.2522  -0.4808
 F6W  O    O  OS    0  -0.659   4.6787  -2.0404  -0.5752
 F6W  N    N  NC2   0  -0.911   5.0714  -0.8896   1.6168
 F6W  C    C  CR6   0  -0.212   3.1632   0.0099  -0.0595
 F6W  S1   S  S2    0   0.062  -0.9105   1.9873  -0.1020
 F6W  C7   C  CH2   0  -0.511  -3.5252   1.2764   0.0304
 F6W  C8   C  CR6   0   0.124  -4.5787   0.2028   0.0277
 F6W  C13  C  CR16  0  -0.305  -5.1895  -0.1918  -1.1600
 F6W  C12  C  CR16  0  -0.239  -6.1324  -1.2114  -1.1689
 F6W  C10  C  CR16  0  -0.239  -5.8722  -1.4674   1.2040
 F6W  C9   C  CR16  0  -0.302  -4.9315  -0.4463   1.2087
 F6W  H1   H  HCR6  0   0.285   3.8998   2.0344   0.0813
 F6W  H2   H  HCR6  0   0.277   1.6792   3.0372   0.0470
 F6W  H3   H  HCR6  0   0.285   2.1330  -1.8731  -0.2287
 F6W  H4   H  HCR6  0   0.280  -0.0788  -0.8779  -0.2704
 F6W  H5   H  HCH2  0   0.288  -2.0768   0.1147  -1.0802
 F6W  H6   H  HCH2  0   0.286  -1.9427  -0.0455   0.6796
 F6W  H8   H  HNC2  0   0.429   5.7880  -0.3149   2.0334
 F6W  H9   H  HNC2  0   0.426   4.8584  -1.7694   2.0620
 F6W  H10  H  HCH2  0   0.264  -3.5638   1.8403   0.9649
 F6W  H11  H  HCH2  0   0.265  -3.7093   1.9839  -0.7809
 F6W  H12  H  HCR6  0   0.249  -4.9297   0.3074  -2.0866
 F6W  H13  H  HCR6  0   0.255  -6.6024  -1.5011  -2.1001
 F6W  H14  H  HCR6  0   0.255  -6.1351  -1.9605   2.1312
 F6W  H15  H  HCR6  0   0.250  -4.4679  -0.1478   2.1421
 F6W  S    S  S     0   1.387   4.7729  -0.7199   0.0276
 F6W  H7   H  HCR6  0   0.256  -7.2113  -2.6469   0.0090

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 F6W  C12  C13  aromatic  1.389  0.020  1.389
 F6W  C12  C11  aromatic  1.389  0.020  1.389
 F6W  C13  C8   aromatic  1.393  0.020  1.393
 F6W  C11  C10  aromatic  1.389  0.020  1.389
 F6W  C6   S1   single    1.813  0.020  1.813
 F6W  C6   C7   single    1.528  0.020  1.528
 F6W  S1   C5   single    1.752  0.020  1.752
 F6W  C8   C7   single    1.504  0.020  1.504
 F6W  C8   C9   aromatic  1.393  0.020  1.393
 F6W  C5   C2   aromatic  1.399  0.020  1.399
 F6W  C5   C4   aromatic  1.393  0.020  1.393
 F6W  C10  C9   aromatic  1.388  0.020  1.388
 F6W  C2   C1   aromatic  1.380  0.020  1.380
 F6W  C4   C3   aromatic  1.386  0.020  1.386
 F6W  C1   C    aromatic  1.391  0.020  1.391
 F6W  C3   C    aromatic  1.386  0.020  1.386
 F6W  C    S    single    1.770  0.020  1.770
 F6W  N    S    single    1.626  0.020  1.626
 F6W  O1   S    double    1.455  0.020  1.455
 F6W  S    O    double    1.455  0.020  1.455
 F6W  C1   H1   single    0.930  0.020  1.080
 F6W  C2   H2   single    0.930  0.020  1.080
 F6W  C3   H3   single    0.930  0.020  1.080
 F6W  C4   H4   single    0.930  0.020  1.080
 F6W  C6   H5   single    0.970  0.020  1.090
 F6W  C6   H6   single    0.970  0.020  1.090
 F6W  C11  H7   single    0.930  0.020  1.080
 F6W  N    H8   single    0.890  0.020  1.040
 F6W  N    H9   single    0.890  0.020  1.040
 F6W  C7   H10  single    0.970  0.020  1.090
 F6W  C7   H11  single    0.970  0.020  1.090
 F6W  C13  H12  single    0.930  0.020  1.080
 F6W  C12  H13  single    0.930  0.020  1.080
 F6W  C10  H14  single    0.930  0.020  1.080
 F6W  C9   H15  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 F6W  H1   C1   C    121.18  3.000
 F6W  H1   C1   C2   119.23  3.000
 F6W  C    C1   C2   119.59  3.000
 F6W  H2   C2   C5   120.21  3.000
 F6W  H2   C2   C1   119.20  3.000
 F6W  C5   C2   C1   120.59  3.000
 F6W  H3   C3   C    121.03  3.000
 F6W  H3   C3   C4   119.07  3.000
 F6W  C    C3   C4   119.90  3.000
 F6W  H4   C4   C5   121.35  3.000
 F6W  H4   C4   C3   118.41  3.000
 F6W  C5   C4   C3   120.24  3.000
 F6W  S1   C5   C4   124.26  3.000
 F6W  C4   C5   C2   119.22  3.000
 F6W  S1   C5   C2   116.52  3.000
 F6W  H6   C6   H5   108.61  3.000
 F6W  H6   C6   C7   110.15  3.000
 F6W  H5   C6   C7   110.28  3.000
 F6W  H6   C6   S1   109.65  3.000
 F6W  H5   C6   S1   109.88  3.000
 F6W  C7   C6   S1   108.27  3.000
 F6W  H7   C11  C10  120.19  3.000
 F6W  H7   C11  C12  120.20  3.000
 F6W  C10  C11  C12  119.60  3.000
 F6W  H9   N    H8   117.69  3.000
 F6W  H9   N    S    118.92  3.000
 F6W  H8   N    S    118.34  3.000
 F6W  S    C    C3   119.97  3.000
 F6W  S    C    C1   119.55  3.000
 F6W  C3   C    C1   120.45  3.000
 F6W  C6   S1   C5   104.37  3.000
 F6W  H11  C7   H10  107.17  3.000
 F6W  H11  C7   C8   110.06  3.000
 F6W  H10  C7   C8   110.20  3.000
 F6W  H11  C7   C6   109.68  3.000
 F6W  H10  C7   C6   109.53  3.000
 F6W  C8   C7   C6   110.15  3.000
 F6W  C9   C8   C13  118.68  3.000
 F6W  C9   C8   C7   120.56  3.000
 F6W  C13  C8   C7   120.73  3.000
 F6W  H12  C13  C12  119.69  3.000
 F6W  H12  C13  C8   119.56  3.000
 F6W  C12  C13  C8   120.75  3.000
 F6W  H13  C12  C13  119.78  3.000
 F6W  H13  C12  C11  120.11  3.000
 F6W  C13  C12  C11  120.11  3.000
 F6W  H14  C10  C9   119.78  3.000
 F6W  H14  C10  C11  120.12  3.000
 F6W  C9   C10  C11  120.10  3.000
 F6W  H15  C9   C10  119.68  3.000
 F6W  H15  C9   C8   119.56  3.000
 F6W  C10  C9   C8   120.76  3.000
 F6W  C    S    N    104.96  3.000
 F6W  N    S    O    108.80  3.000
 F6W  C    S    O    107.16  3.000
 F6W  O    S    O1   120.28  3.000
 F6W  N    S    O1   106.90  3.000
 F6W  C    S    O1   107.74  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 F6W  CONST_01  C4   C5   C2   C1      0.00   0.0  0
 F6W  CONST_02  C4   C3   C    C1      0.00   0.0  0
 F6W  CONST_03  C3   C4   C5   C2      0.00   0.0  0
 F6W  CONST_04  C3   C    C1   C2      0.00   0.0  0
 F6W  CONST_05  C    C1   C2   C5      0.00   0.0  0
 F6W  CONST_06  C    C3   C4   C5      0.00   0.0  0
 F6W  CONST_07  C8   C13  C12  C11     0.00   0.0  0
 F6W  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 F6W  CONST_09  C10  C11  C12  C13     0.00   0.0  0
 F6W  CONST_10  C10  C9   C8   C13     0.00   0.0  0
 F6W  CONST_11  C9   C8   C13  C12     0.00   0.0  0
 F6W  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 F6W  CONST_13  S1   C5   C2   C1    180.00   0.0  0
 F6W  CONST_14  S    C    C1   C2    180.00   0.0  0
 F6W  CONST_15  S1   C5   C4   C3    180.00   0.0  0
 F6W  CONST_16  S    C    C3   C4    180.00   0.0  0
 F6W  CONST_17  C12  C13  C8   C7    180.00   0.0  0
 F6W  CONST_18  C10  C9   C8   C7    180.00   0.0  0
 F6W  CONST_19  H3   C3   C    C1    180.00   0.0  0
 F6W  CONST_20  H4   C4   C5   C2    180.00   0.0  0
 F6W  CONST_21  H1   C1   C    C3    180.00   0.0  0
 F6W  CONST_22  H2   C2   C5   C4    180.00   0.0  0
 F6W  CONST_23  H12  C13  C12  C11   180.00   0.0  0
 F6W  CONST_24  H15  C9   C10  C11   180.00   0.0  0
 F6W  CONST_25  H13  C12  C13  C8    180.00   0.0  0
 F6W  CONST_26  H14  C10  C9   C8    180.00   0.0  0
 F6W  CONST_27  H7   C11  C12  C13   180.00   0.0  0
 F6W  Var_01    N    S    C    C1     86.11  30.0  2
 F6W  Var_02    C13  C8   C7   C6    -91.04  30.0  2
 F6W  Var_03    C7   C6   S1   C5    173.30  30.0  2
 F6W  Var_04    C8   C7   C6   S1   -179.27  30.0  3
 F6W  Var_05    H8   N    S    C    -111.31  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 F6W  plan-1  C1   0.020
 F6W  plan-1  C2   0.020
 F6W  plan-1  C3   0.020
 F6W  plan-1  C4   0.020
 F6W  plan-1  C5   0.020
 F6W  plan-1  C    0.020
 F6W  plan-1  S1   0.020
 F6W  plan-1  H1   0.020
 F6W  plan-1  H2   0.020
 F6W  plan-1  H3   0.020
 F6W  plan-1  H4   0.020
 F6W  plan-1  S    0.020
 F6W  plan-2  C11  0.020
 F6W  plan-2  C7   0.020
 F6W  plan-2  C8   0.020
 F6W  plan-2  C13  0.020
 F6W  plan-2  C12  0.020
 F6W  plan-2  C10  0.020
 F6W  plan-2  C9   0.020
 F6W  plan-2  H12  0.020
 F6W  plan-2  H13  0.020
 F6W  plan-2  H14  0.020
 F6W  plan-2  H15  0.020
 F6W  plan-2  H7   0.020

